2-butanoyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 844180
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c1-2-4-17(23)22-12-10-19(14-22)9-3-11-21(18(19)24)13-15-5-7-16(20)8-6-15/h5-8H,2-4,9-14H2,1H3
• InChIKey: RSOOOESWDXYLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butanoyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-butanoyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-butyryl-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.381252
• LogD (pH = 7.4): 2.3812523
• Log P: 2.3812525
• 摩尔折射率: 90.9291 cm^3
• 极化性: 34.897663 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2